2-(1-acetylpiperidin-4-ylidene)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide

C24H28FN3O2 — CID 45270977

IUPAC2-(1-acetylpiperidin-4-ylidene)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N1CCC(=CC(=O)N[C@@H]2CCN(Cc3ccc4cc(F)ccc4c3)C2)CC1
InChIInChI=1S/C24H28FN3O2/c1-17(29)28-10-6-18(7-11-28)13-24(30)26-23-8-9-27(16-23)15-19-2-3-21-14-22(25)5-4-20(21)12-19/h2-5,12-14,23H,6-11,15-16H2,1H3,(H,26,30)/t23-/m1/s1
InChIKeyVSVSVIPQECPZMU-HSZRJFAPSA-N
MW409.51 g/mol
LogP3.24
Rot. Bonds4

About 2-(1-acetylpiperidin-4-ylidene)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide

2-(1-acetylpiperidin-4-ylidene)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide (PubChem CID 45270977) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-ylidene)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-ylidene)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide
PubChem CID45270977
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name2-(1-acetylpiperidin-4-ylidene)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N1CCC(=CC(=O)N[C@@H]2CCN(Cc3ccc4cc(F)ccc4c3)C2)CC1
InChIInChI=1S/C24H28FN3O2/c1-17(29)28-10-6-18(7-11-28)13-24(30)26-23-8-9-27(16-23)15-19-2-3-21-14-22(25)5-4-20(21)12-19/h2-5,12-14,23H,6-11,15-16H2,1H3,(H,26,30)/t23-/m1/s1
InChIKeyVSVSVIPQECPZMU-HSZRJFAPSA-N
XLogP3.24
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-ylidene)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(1-acetylpiperidin-4-ylidene)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide (CID 45270977) is 2-(1-acetylpiperidin-4-ylidene)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(1-acetylpiperidin-4-ylidene)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(1-acetylpiperidin-4-ylidene)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide is CC(=O)N1CCC(=CC(=O)N[C@@H]2CCN(Cc3ccc4cc(F)ccc4c3)C2)CC1.
What is the InChIKey of 2-(1-acetylpiperidin-4-ylidene)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide?
The InChIKey is VSVSVIPQECPZMU-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-17(29)28-10-6-18(7-11-28)13-24(30)26-23-8-9-27(16-23)15-19-2-3-21-14-22(25)5-4-20(21)12-19/h2-5,12-14,23H,6-11,15-16H2,1H3,(H,26,30)/t23-/m1/s1.
What are the key properties of 2-(1-acetylpiperidin-4-ylidene)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide?
2-(1-acetylpiperidin-4-ylidene)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide has a molecular weight of 409.51 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-4-ylidene)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 45270977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).